2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one

C16H12N2OS — CID 4794447

IUPAC2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1c1c[nH]c2ccccc12
InChIInChI=1S/C16H12N2OS/c19-16-15(20-14-8-4-3-7-13(14)18-16)11-9-17-12-6-2-1-5-10(11)12/h1-9,15,17H,(H,18,19)
InChIKeyLBTRKEPIBWQMFZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.95
Rot. Bonds1

About 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one

2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 4794447) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one
PubChem CID4794447
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1c1c[nH]c2ccccc12
InChIInChI=1S/C16H12N2OS/c19-16-15(20-14-8-4-3-7-13(14)18-16)11-9-17-12-6-2-1-5-10(11)12/h1-9,15,17H,(H,18,19)
InChIKeyLBTRKEPIBWQMFZ-UHFFFAOYSA-N
XLogP3.95
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Bas 05212031
CID 795532
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N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
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CID 2525315
N-benzyl-N-ethyl-2-(1H-indol-3-yl)acetamide
CID 4789348
N-methyl-3-(3-phenylsulfanyl-1H-indol-2-yl)propanamide
CID 589161
N-Ethyl-2-(2-phenyl-1H-indol-3-yl)-N-pyridin-4-ylmethyl-acetamide
CID 9969350
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CID 10157539

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one (CID 4794447) is 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is LBTRKEPIBWQMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-16-15(20-14-8-4-3-7-13(14)18-16)11-9-17-12-6-2-1-5-10(11)12/h1-9,15,17H,(H,18,19).
What are the key properties of 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one?
2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 280.35 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4794447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).